CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01994 (2243)

Formula C₁₁H₁₁N₅O

MW 229.24

InChIKey QBILBVYKWQWDQJ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 0.7547

PSA 75.34

MR 63.5625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.44987

PM7_Total_Energy_ev -2724.42268

PM7_Electronic_Energy_ev -16914.58148

PM7_Dipole_Debye 1.82885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 250.05

PM7_COSMO_Volue_cubic_ang 258.39

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 2.7660202265372167

OPENEYE_Name 2-(purino[9,8-a]pyridin-4-ylamino)ethanol

SMILES c1nc2c(c(n1)NCCO)nc3n2cccc3

Canonical_SMILES OCCNc1ncnc2c1nc1n2cccc1

InChI 1/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)

AuxInfo 1/1/N:7,8,6,10,9,11,1,5,2,4,3,16,13,12,14,15,17/F:m/rA:28nCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;d2;s2;;s5;d6;s7;d8;;s10;d1s3;s1d4;s2d5;s3s5s9;s4s10;s11;s1;s6;s7;s8;s9;s10;s10;s11;s11;s16;s17;/rC:-4.6369,-.9329,0;-3.2868,.5554,0;-2.9803,-.4033,0;-4.2648,.7681,0;-1.6599,.5538,0;-.6715,.7607,0;;-.3205,-.9605,0;-1.3124,-1.1604,0;-5.5448,1.9349,0;-6.5217,2.1489,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-2.4768,1.1478,0;-1.9803,-.4068,0;-4.568,1.721,0;-7.4985,2.3628,0;-4.9736,-1.3026,0;-.5139,1.2352,0;.49,.0996,0;.0106,-1.3351,0;-1.4713,-1.6345,0;-5.4379,2.4234,0;-5.6518,1.4465,0;-6.6286,1.6604,0;-6.4147,2.6373,0;-4.2311,2.0905,0;-7.8354,1.9933,0;

Duplicates DB01994

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01994.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01994.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01994.sdf

Formula	C₁₁H₁₁N₅O
MW	229.24
InChIKey	QBILBVYKWQWDQJ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	0.7547
PSA	75.34
MR	63.5625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.44987
PM7_Total_Energy_ev	-2724.42268
PM7_Electronic_Energy_ev	-16914.58148
PM7_Dipole_Debye	1.82885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	250.05
PM7_COSMO_Volue_cubic_ang	258.39
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	2.7660202265372167
OPENEYE_Name	2-(purino[9,8-a]pyridin-4-ylamino)ethanol
SMILES	c1nc2c(c(n1)NCCO)nc3n2cccc3
Canonical_SMILES	OCCNc1ncnc2c1nc1n2cccc1
InChI	1/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)
AuxInfo	1/1/N:7,8,6,10,9,11,1,5,2,4,3,16,13,12,14,15,17/F:m/rA:28nCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;d2;s2;;s5;d6;s7;d8;;s10;d1s3;s1d4;s2d5;s3s5s9;s4s10;s11;s1;s6;s7;s8;s9;s10;s10;s11;s11;s16;s17;/rC:-4.6369,-.9329,0;-3.2868,.5554,0;-2.9803,-.4033,0;-4.2648,.7681,0;-1.6599,.5538,0;-.6715,.7607,0;;-.3205,-.9605,0;-1.3124,-1.1604,0;-5.5448,1.9349,0;-6.5217,2.1489,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-2.4768,1.1478,0;-1.9803,-.4068,0;-4.568,1.721,0;-7.4985,2.3628,0;-4.9736,-1.3026,0;-.5139,1.2352,0;.49,.0996,0;.0106,-1.3351,0;-1.4713,-1.6345,0;-5.4379,2.4234,0;-5.6518,1.4465,0;-6.6286,1.6604,0;-6.4147,2.6373,0;-4.2311,2.0905,0;-7.8354,1.9933,0;
Duplicates	DB01994
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01994.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01994.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01994.sdf